4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid

C22H17BrN2O4 — CID 4500113

IUPAC4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid
SMILESO=C(CNc1ccc(Br)cc1C(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17BrN2O4/c23-16-8-11-19(18(12-16)21(27)14-4-2-1-3-5-14)24-13-20(26)25-17-9-6-15(7-10-17)22(28)29/h1-12,24H,13H2,(H,25,26)(H,28,29)
InChIKeyWKCLKJKYGMUMJB-UHFFFAOYSA-N
MW453.29 g/mol
LogP4.43
Rot. Bonds7

About 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid

4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid (PubChem CID 4500113) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid
PubChem CID4500113
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid
SMILESO=C(CNc1ccc(Br)cc1C(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H17BrN2O4/c23-16-8-11-19(18(12-16)21(27)14-4-2-1-3-5-14)24-13-20(26)25-17-9-6-15(7-10-17)22(28)29/h1-12,24H,13H2,(H,25,26)(H,28,29)
InChIKeyWKCLKJKYGMUMJB-UHFFFAOYSA-N
XLogP4.43
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzoyl-4-bromoanilino)-N-(4-methoxyphenyl)acetamide
CID 4500110
2-(2-benzoyl-4-bromoanilino)-N,N-dibenzylacetamide
CID 4500308
N-[2-(2-benzoyl-4-bromoanilino)-2-oxoethyl]-4-chlorobenzamide
CID 1104902
N-(2-benzoyl-4-bromophenyl)-2-methoxyacetamide
CID 166884610
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide
CID 52703646
butan-2-yl 2-(2-benzoyl-4-bromoanilino)acetate
CID 4500312
2-(4-bromo-2-cyanoanilino)-N-(4-bromophenyl)acetamide
CID 78994184
2-(2-benzoyl-4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2426723
2-(2-benzoylanilino)-1-(4-bromophenyl)ethanone
CID 110825563
2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoic acid
CID 71835143
(2-benzoyl-4-bromophenyl)thiourea
CID 169360025
[5-bromo-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone
CID 154392827

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid (CID 4500113) is 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid is O=C(CNc1ccc(Br)cc1C(=O)c1ccccc1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid?
The InChIKey is WKCLKJKYGMUMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c23-16-8-11-19(18(12-16)21(27)14-4-2-1-3-5-14)24-13-20(26)25-17-9-6-15(7-10-17)22(28)29/h1-12,24H,13H2,(H,25,26)(H,28,29).
What are the key properties of 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid?
4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid has a molecular weight of 453.29 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid is sourced from PubChem (CID 4500113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).